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2-(4-Methylphenyl)-4-Quinolinecarboxylic Acid
CAS: 20389-05-3 | C17H13NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 20389-05-3
- Molecular Formula
- C17H13NO2
- Molecular Mass
- 263.30 g/mol
Identifiers
CAS Registry Number
20389-05-3
SMILES
Cc1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChI Key
CKOMAFAOCHXEQX-UHFFFAOYSA-N
InChI
InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)
Names and Synonyms
- 2-(4-Methylphenyl)-4-Quinolinecarboxylic Acid Synonym
- 4-Quinolinecarboxylic acid, 2-(4-methylphenyl)- Synonym
- Cinchoninic acid, 2-p-tolyl- Synonym
- Cinchophen, 4′-methyl- Synonym
- 2-(4-Methylphenyl)-4-quinolinecarboxylic acid Synonym
- 2-(4-Methylphenyl)quinoline-4-carboxylic acid Synonym
- 2-(4′-Methylphenyl)quinoline-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.30 g/mol | CAS Common Chemistry |
| 263.296 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=NC=2C=CC=CC21)C=3C=CC(=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H13NO2/c1-11-6-8-12(9-7-11)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=CKOMAFAOCHXEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | 2-(4-Methylphenyl)-4-quinolinecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| 49.66 Ų | chempirical lib | |
| LogP | 3.9084200000000013 | RDKit |
| 3.9084 | RDKit | |
| Molar Refractivity | 78.87530000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0588 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 263.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
160
140
120
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
